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Calculated Frequencies for HSe (Selenium monohydride) 2Π C∞v

19 07 18 15 43
InChI=1S/HSe/h1H INChIKey=VUGWMQXJZSOYNI-UHFFFAOYSA-N


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An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Vibrational frequency in cm-1 (unscaled)
Methods with predefined basis sets
semi-empirical PM3 1600R
PM6 2497
composite G2 2553R
G3 2579R
G3B3 2417
G3MP2 2579
G4 2412
CBS-Q 2541R

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2865R 2304R 2564R 2443R 2553R 2635R 2614R 2512R 2560R 2633R 2562R 2561R 2570R 2557R 2561R 2572R 2558R 2562R 2571R 2558R
ROHF 2874 2317 2569 2455 2557 2639 2575 2516 2563 2636 2565 2564 2574 2560 2564 2575 2561 2565 2574 2561
density functional LSDA 2589 2387 2387 2251 2361 2437 2410 2327 2370 2461   2370 2375 2375   2379 2377      
BLYP 2514R 2094R 2324R 2192R 2297R 2360R 2333R 2258R 2304R 2395R 2319R 2307R 2300R 2311R   2308R 2314R   2308R 2313R
B1B95 2665R 2457R 2457R 2340R 2438R 2438R 2493R 2398R 2441R 2527R 2451R 2441R 2450R 2445R   2453R 2446R   2453R 2446R
B3LYP 2611R 2176R 2411R 2287R 2386R 2460R 2435R 2349R 2395R 2480R 2406R 2397R 2396R 2399R 2400R 2402R 2402R 2401R 2402R 2401R
B3LYPultrafine   2176R     2386R 2460R 2435R 2349R   2480R 2406R 2397R 2396R 2399R   2402R 2402R   2402R 2401R
B3PW91 2632R 2189 2433 2312 2416 2493 2470 2380 2423R 2507R 2431R 2423R 2430 2425   2434R 2427R   2433R 2426R
mPW1PW91 2658R 2209R 2454R 2335R 2439R 2517R 2494R 2401R 2443R 2527R 2451R 2444R 2452R 2445R   2455R 2446R   2454R 2445R
M06-2X 2826R 2184R 2436R 2373R 2471R 2552R 2528R 2437R 2480R 2560R 2491R 2475R 2487R 2480R   2490R 2482R   2490R 2481R
PBEPBE 2549R 2117R 2361R 2228R 2343R 2410R 2385R 2301R 2344R 2437R 2355R 2344R 2350R 2347R   2355R 2349R   2355R 2349R
PBEPBEultrafine   2117R     2343R 2410R 2385R 2301R   2437R 2355R 2344R 2350R 2347R   2355R 2349R   2355R 2349R
PBE1PBE 2659R 2452R 2452R 2331R 2438R 2438R 2491R 2398R 2441R 2526R 2448R 2441R 2451R 2441R   2454R 2443R   2453R 2442R
HSEh1PBE 2662R 2199R 2447R 2321R 2430R 2506R 2483R 2390R 2434R 2519R 2442R 2435R 2443R 2436R   2446R 2437R   2445R 2437R
TPSSh 2617R 2193R 2437R 2317R 2421R 2494R 2472R 2378R 2418R 2505R 2427R 2416R 2427R 2421R 2421R 2430R 2423R 2422R 2429R 2422R
wB97X-D 2793R 2242R 2476R 2356R 2451R 2530R 2507R 2416R 2459R 2539R 2467R 2459R 2464R 2461R 2460R 2466R 2462R 2460R 2466R 2462R
B97D3 2522R 2118R 2356R 2226R 2333R 2411R 2386R 2294R 2341R 2434R 2356R 2344R 2343R 2349R 2348R 2348R 2352R 2348R 2349R 2351R
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2734R 2207R 2475R 2330R 2452R 2568R 2541R 2395R 2502R 2587R 2490R 2516R 2520R 2542R 2528R 2506R 2538R 2531R 2505R 2545R
MP2=FULL 2734R 2205R 2475R 2329R 2457R 2580R 2552R 2399R 2506R 2625R 2501R 2503R 2529R 2565R 2529R 2517R 2566R 2534R 2516R 2572R
ROMP2 2736 2480 2480 2328 2457 2573 2546 2400 2506 2591 2493 2520 2524 2545   2510     2509 2549
MP3         2407   2507       2454 2486 2490 2506           dnf
MP3=FULL   2153 2429 2275 2411 2547 2519 2347 2474 2594 2463 2475 2499 2524   2485 2525   2483 2530
MP4   2118     2375       2447   2425 2459 2466 2480   2451 2476   2450 2483
MP4=FULL   2116     2380       2450   2436   2475 2502   2461 2503   2460 2508
B2PLYP 2671R 2196R 2446R 2314R 2423R 2511R 2484R 2377R 2443R 2528R 2445R 2448R 2452R 2456R   2449R 2456R   2449R 2458R
B2PLYP=FULL 2671R 2196R 2446R 2314R 2425R 2514R 2488R 2378R 2444R 2538R 2448R 2444R 2455R 2462R   2452R 2464R   2452R 2465R
B2PLYP=FULLultrafine 2671R 2196R 2446R 2314R 2425R 2514R 2488R 2378R 2444R 2538R 2448R 2444R 2455R 2462R   2452R 2464R   2452R 2465R
Configuration interaction CID   2108 2419 2233 2397     2339     2462   2486 2521         2479 2527
CISD   2081 2409 2207 2387     2328     2452   2476 2514         2470 2520
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2067 2380 2194 2361 2494 2467 2298 2437 2528 2424 2449 2454 2478   2444 2476   2443  
QCISD(T)         2344     2278     2405 2433 2440 2460   2428 2456   2427 2464
QCISD(T)=FULL         2349   2466       2414   2449 2481 2448 2439 2482 2452 2437 2487
Coupled Cluster CCD   2098 2393 2222 2375 2507 2480 2312 2450 2541 2437 2463 2467 2489   2458 2487   2456 2494
CCSD         2362 2494 2467 2300 2437 2529 2425 2449 2454 2478 2471 2445 2477 2475 2444 2484
CCSD=FULL         2368         2565 2438 2439 2464 2499 2471 2456 2503 2476 2454 2508
CCSD(T)         2345 2481 2453 2279 2423 2514 2406 2433 2440 2460 2450 2428 2457 2453 2427 2464
CCSD(T)=FULL         2349           2414 2422 2450 2480 dnf 2439   dnf 2438 2486
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

Vibrational frequency in cm-1 (unscaled)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2405R   2447R   2375R 2402R 2548R   2558R
ROHF             2551   2560
density functional LSDA             2355R    
BLYP             2291R   2315R
B1B95 2259           2428R   2447R
B3LYP 2242R   2266R   2236R 2254R 2382R   2403R
B3LYPultrafine             2382R   2403R
B3PW91             2409R   2428R
mPW1PW91             2429R   2448R
M06-2X             2460R   2483R
PBEPBE 2198   2222   2191 2211 2329R   2351R
PBEPBEultrafine             2329R   2351R
PBE1PBE             2426R   2444R
HSEh1PBE             2420R   2439R
TPSSh             2404R   2422R
wB97X-D 2329R   2356R   2305R 2338R 2446R   2464R
B97D3             2328R   2353R
Moller Plesset perturbation MP2 2288R   2327R   2282R 2296R 2537R   2511R
MP2=FULL             2554R   2513R
ROMP2                 2514
MP3             2501   2478
MP3=FULL             2514   2480
MP4             2475   2451
MP4=FULL             2491   2454
B2PLYP             2444R   2450R
B2PLYP=FULL             2449R   2449R
B2PLYP=FULLultrafine             2449R   2449R
Configuration interaction CID             2515   2504
CISD             2508   2498
Quadratic configuration interaction QCISD             2472   2449
QCISD(T)             2454   2431
QCISD(T)=FULL             2469   2433
Coupled Cluster CCD             2484   2461
CCSD             2472   2449
CCSD=FULL             2488   2453
CCSD(T)             2454   2431
CCSD(T)=FULL             2469   2433
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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